UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[(4-amino-1-piperidyl)methyl]-7-bromo-chromen-2-one 4-[(4-amino-1-piperidyl)methyl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.80 5.27 -52.42 3 4 1 61 338.225 2 ↓
Mid Mid (pH 6-8) 1.80 7.19 -55.03 3 4 1 61 338.225 2 ↓

Analogs

44514197
44514197
7377635
7377635
23991701
23991701
2119581
2119581

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Popular Name: 4-[(4-amino-1-piperidyl)methyl]-7-hydroxy-chromen-2-one 4-[(4-amino-1-piperidyl)methyl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.51 1.81 -54.61 4 5 1 81 275.328 2 ↓
Hi High (pH 8-9.5) 0.51 4.52 -70.69 3 5 0 84 274.32 2 ↓
Mid Mid (pH 6-8) 0.51 3.74 -55.35 4 5 1 81 275.328 2 ↓

Analogs

20407820
20407820
2117742
2117742

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Popular Name: 4-[(4-amino-1-piperidyl)methyl]-7-methyl-chromen-2-one 4-[(4-amino-1-piperidyl)methyl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.44 5.32 -52.54 3 4 1 61 273.356 2 ↓
Mid Mid (pH 6-8) 1.44 7.25 -52 3 4 1 61 273.356 2 ↓

Analogs

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Popular Name: 4-[(4-methoxy-1-piperidyl)methyl]-7-methyl-chromen-2-one 4-[(4-methoxy-1-piperidyl)methyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.81 9.01 -54.81 1 4 1 44 288.367 3 ↓
Mid Mid (pH 6-8) 1.81 6.79 -11.78 0 4 0 43 287.359 3 ↓

Analogs

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Popular Name: 6,7-dimethyl-4-[[(3R)-3-(trifluoromethyl)-1-piperidyl]methyl]chromen-2-one 6,7-dimethyl-4-[[(3R)-3-(trifluo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.25 9.23 -10.25 0 3 0 33 339.357 3 ↓

Analogs

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Popular Name: 7-hydroxy-8-methyl-4-[[(3R)-3-(trifluoromethyl)-1-piperidyl]methyl]chromen-2-one 7-hydroxy-8-methyl-4-[[(3R)-3-(t…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.79 5.85 -11.78 1 4 0 54 341.329 3 ↓

Analogs

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Popular Name: N-[1-[(7-methoxy-2-oxo-chromen-4-yl)methyl]-4-piperidyl]-N-methyl-ethanesulfonamide N-[1-[(7-methoxy-2-oxo-chromen-4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.95 7.21 -69.01 1 7 1 81 395.501 6 ↓
Mid Mid (pH 6-8) 1.95 4.99 -19.27 0 7 0 80 394.493 6 ↓

Analogs

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Popular Name: N-ethyl-N-[1-[(7-methoxy-2-oxo-chromen-4-yl)methyl]-4-piperidyl]methanesulfonamide N-ethyl-N-[1-[(7-methoxy-2-oxo-c…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.95 7 -70.37 1 7 1 81 395.501 6 ↓
Mid Mid (pH 6-8) 1.95 4.8 -19.23 0 7 0 80 394.493 6 ↓

Analogs

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Popular Name: 4-[[(3S)-3-hydroxy-1-piperidyl]methyl]-7-methyl-chromen-2-one 4-[[(3S)-3-hydroxy-1-piperidyl]m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.93 6.96 -50.93 2 4 1 55 274.34 2 ↓
Mid Mid (pH 6-8) 1.93 4.72 -10.22 1 4 0 54 273.332 2 ↓

Analogs

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Popular Name: 4-[[(3R)-3-hydroxy-1-piperidyl]methyl]-7-methyl-chromen-2-one 4-[[(3R)-3-hydroxy-1-piperidyl]m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.93 6.64 -50.73 2 4 1 55 274.34 2 ↓
Mid Mid (pH 6-8) 1.93 4.41 -10.59 1 4 0 54 273.332 2 ↓

Analogs

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Popular Name: 7-hydroxy-4-[[(3S)-3-hydroxy-1-piperidyl]methyl]chromen-2-one 7-hydroxy-4-[[(3S)-3-hydroxy-1-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.00 3.45 -54.33 3 5 1 75 276.312 2 ↓
Mid Mid (pH 6-8) 1.00 1.21 -11.43 2 5 0 74 275.304 2 ↓

Analogs

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Popular Name: 7-hydroxy-4-[[(3R)-3-hydroxy-1-piperidyl]methyl]chromen-2-one 7-hydroxy-4-[[(3R)-3-hydroxy-1-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.00 3.12 -54.01 3 5 1 75 276.312 2 ↓
Mid Mid (pH 6-8) 1.00 0.9 -11.89 2 5 0 74 275.304 2 ↓

Analogs

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Popular Name: 7-bromo-4-[[(3S)-3-hydroxy-1-piperidyl]methyl]chromen-2-one 7-bromo-4-[[(3S)-3-hydroxy-1-pip…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.29 6.91 -53.93 2 4 1 55 339.209 2 ↓
Mid Mid (pH 6-8) 2.29 4.67 -9.2 1 4 0 54 338.201 2 ↓

Analogs

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Popular Name: 7-bromo-4-[[(3R)-3-hydroxy-1-piperidyl]methyl]chromen-2-one 7-bromo-4-[[(3R)-3-hydroxy-1-pip…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.29 6.59 -53.47 2 4 1 55 339.209 2 ↓
Mid Mid (pH 6-8) 2.29 4.36 -9.45 1 4 0 54 338.201 2 ↓

Analogs

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Popular Name: 7-hydroxy-4-[[(3S)-3-(hydroxymethyl)-1-piperidyl]methyl]chromen-2-one 7-hydroxy-4-[[(3S)-3-(hydroxymet…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.38 4.09 -58.13 3 5 1 75 290.339 3 ↓
Hi High (pH 8-9.5) 1.38 1.86 -13 2 5 0 74 289.331 3 ↓

Analogs

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Popular Name: 7-hydroxy-4-[[(3R)-3-(hydroxymethyl)-1-piperidyl]methyl]chromen-2-one 7-hydroxy-4-[[(3R)-3-(hydroxymet…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.38 3.76 -57.95 3 5 1 75 290.339 3 ↓
Hi High (pH 8-9.5) 1.38 1.55 -13.52 2 5 0 74 289.331 3 ↓

Parameters Provided:

ring.id = 27827
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 27827 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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